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CHEMDIV-ZINC06752834

 MMsINC code: MMs01016029
Type: Neutral
Formula: C22H23N3O3
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCCOC)C2=O)c1ccc(cc1)C
InChI:   InChI=1/C22H23N3O3/c1-14-8-10-15(11-9-14)21-18-19(16-6-3-4-7-17(16)26)23-24-20(18)22(27)25(21)12-5-13-28-2/h3-4,6-11,21,26H,5,12-13H2,1-2H3,(H,23,24)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=104.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.75584  SlogP: 3.76792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172503  Sterimol/B1: 2.12285  Sterimol/B2: 3.37049  Sterimol/B3: 5.422
  Sterimol/B4: 10.0175  Sterimol/L: 17.0631 
 
 Surface and Volume Properties
  Accessible surface: 647.287  Positive charged surface: 438.806  Negative charged surface: 208.48  Volume: 367.5
  Hydrophobic surface: 497.715  Hydrophilic surface: 149.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.